logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


CHEMSTAR-ZINC04066974

 MMsINC code: MMs01095624
Type: Neutral
Formula: C14H10N4O2
SMILES:   O=[N+]([O-])c1ccc(cc1)\C=N\c1cc2c([nH]nc2)cc1
InChI:   InChI=1/C14H10N4O2/c19-18(20)13-4-1-10(2-5-13)8-15-12-3-6-14-11(7-12)9-16-17-14/h1-9H,(H,16,17)/b15-8+

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=75.7452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.26 g/mol  logS: -4.38257  SlogP: 3.2217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0196316  Sterimol/B1: 2.11757  Sterimol/B2: 2.6348  Sterimol/B3: 3.32889
  Sterimol/B4: 5.35799  Sterimol/L: 16.813 
 
 Surface and Volume Properties
  Accessible surface: 493.67  Positive charged surface: 251.516  Negative charged surface: 235.385  Volume: 239.625
  Hydrophobic surface: 333.959  Hydrophilic surface: 159.711
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.